N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine

C13H21NO — CID 142097117

IUPACN-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine
SMILESCCOCCN(C)C1=CCC(C)=CC=C1
InChIInChI=1S/C13H21NO/c1-4-15-11-10-14(3)13-7-5-6-12(2)8-9-13/h5-7,9H,4,8,10-11H2,1-3H3
InChIKeyHISARLFPRYSIRD-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.74
Rot. Bonds5

About N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine

N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine (PubChem CID 142097117) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine
PubChem CID142097117
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC NameN-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine
SMILESCCOCCN(C)C1=CCC(C)=CC=C1
InChIInChI=1S/C13H21NO/c1-4-15-11-10-14(3)13-7-5-6-12(2)8-9-13/h5-7,9H,4,8,10-11H2,1-3H3
InChIKeyHISARLFPRYSIRD-UHFFFAOYSA-N
XLogP2.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine (CID 142097117) is N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine is CCOCCN(C)C1=CCC(C)=CC=C1.
What is the InChIKey of N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is HISARLFPRYSIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-15-11-10-14(3)13-7-5-6-12(2)8-9-13/h5-7,9H,4,8,10-11H2,1-3H3.
What are the key properties of N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine?
N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 207.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-N,4-dimethylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 142097117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).